[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate

C17H31BrO2 — CID 170657865

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
SMILESCCCC(CBr)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H31BrO2/c1-5-6-14(11-18)10-17(19)20-16-9-13(4)7-8-15(16)12(2)3/h12-16H,5-11H2,1-4H3/t13-,14?,15+,16-/m1/s1
InChIKeyFSJAYGCRNYMAFN-HEWHGDCOSA-N
MW347.34 g/mol
LogP5.19
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate (PubChem CID 170657865) has the molecular formula C17H31BrO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
PubChem CID170657865
Molecular FormulaC17H31BrO2
Molecular Weight347.34 g/mol
Exact Mass346.15
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
SMILESCCCC(CBr)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H31BrO2/c1-5-6-14(11-18)10-17(19)20-16-9-13(4)7-8-15(16)12(2)3/h12-16H,5-11H2,1-4H3/t13-,14?,15+,16-/m1/s1
InChIKeyFSJAYGCRNYMAFN-HEWHGDCOSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
(5-methyl-2-propan-2-ylcyclohexyl) 3-propan-2-ylheptanoate
CID 71161265
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate (CID 170657865) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate is CCCC(CBr)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate?
The InChIKey is FSJAYGCRNYMAFN-HEWHGDCOSA-N. The full InChI is InChI=1S/C17H31BrO2/c1-5-6-14(11-18)10-17(19)20-16-9-13(4)7-8-15(16)12(2)3/h12-16H,5-11H2,1-4H3/t13-,14?,15+,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate has a molecular weight of 347.34 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate is sourced from PubChem (CID 170657865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).